ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041810) has the molecular formula C26H23BrClIN2O5S and a molecular weight of 717.81 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	126041810
Molecular Formula	C26H23BrClIN2O5S
Molecular Weight	717.81 g/mol
Exact Mass	715.92
IUPAC Name	ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(Cl)cc(I)c3O)c2=O)=N1
InChI	InChI=1S/C26H23BrClIN2O5S/c1-4-6-18-21(25(34)36-5-2)22(16-11-14(27)7-8-19(16)35-3)31-24(33)20(37-26(31)30-18)10-13-9-15(28)12-17(29)23(13)32/h7-12,22,32H,4-6H2,1-3H3/b20-10+/t22-/m1/s1
InChIKey	PNDGUNQIHARPOO-BJJGPXNVSA-N
XLogP	5.31
TPSA	90.12 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.81
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'iodine', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041810) is ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)ccc2OC)n2c(s/c(=C/c3cc(Cl)cc(I)c3O)c2=O)=N1.

What is the InChIKey of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PNDGUNQIHARPOO-BJJGPXNVSA-N. The full InChI is InChI=1S/C26H23BrClIN2O5S/c1-4-6-18-21(25(34)36-5-2)22(16-11-14(27)7-8-19(16)35-3)31-24(33)20(37-26(31)30-18)10-13-9-15(28)12-17(29)23(13)32/h7-12,22,32H,4-6H2,1-3H3/b20-10+/t22-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 717.81 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-chloro-2-hydroxy-3-iodophenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126041810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).